# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/87ba7821-2e21-47e8-b386-f6ac4a1a8a5e/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Cs2SnAs2 / Ibam (72) / materials id 8934](https://mdr.nims.go.jp/datasets/045cd9fd-d4fa-44a5-b836-9697307d65d4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  24</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  48</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell As Sn Cs   1.0     7.6483790400000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.7120143700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9195843400000001 As Sn Cs   8   4   8Direct   0.8248158100000000  0.3995262600000000  0.0000000000000000   0.6751841900000000  0.1004737400000000  0.5000000000000000   0.3248158100000000  0.1004737400000000  0.0000000000000000   0.1751841900000000  0.3995262600000000  0.5000000000000000   0.3248158100000000  0.8995262600000000  0.5000000000000000   0.1751841900000000  0.6004737400000000  0.0000000000000000   0.8248158100000000  0.6004737400000000  0.5000000000000000   0.6751841900000000  0.8995262600000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.8366985600000000  0.1457388500000000  0.0000000000000000   0.6633014400000000  0.3542611500000000  0.5000000000000000   0.3366985600000000  0.3542611500000000  0.0000000000000000   0.1633014400000000  0.1457388500000000  0.5000000000000000   0.3366985600000000  0.6457388500000000  0.5000000000000000   0.1633014400000000  0.8542611500000000  0.0000000000000000   0.8366985600000000  0.8542611500000000  0.5000000000000000   0.6633014400000000  0.6457388500000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     1     3 0.000 0.000 0.000